Information card for entry 4037448

Structure parameters

• Chemical name: 5-(m-tolyl)pyrido[2,3-e][1,2,4]triazolo[1,5-c]pyrimidine
• Formula: C15 H11 N5
• Calculated formula: C15 H11 N5
• SMILES: n1cnn2c(nc3cccnc3c12)c1cc(ccc1)C
• Title of publication: Controlled Dimroth Rearrangement in the Suzuki-Miyaura Cross Coupling of Triazolopyridopyrimidines.
• Authors of publication: Champiré, Anthony; Vala, Christine; Laabid, Achraf; Benharref, Ahmed; Marchivie, Mathieu; Plé, Karen; Routier, Sylvain
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 24
• Pages of publication: 12506 - 12513
• a: 11.1186 ± 0.0003 Å
• b: 7.5404 ± 0.0003 Å
• c: 14.6472 ± 0.0007 Å
• α: 90°
• β: 96.123 ± 0.003°
• γ: 90°
• Cell volume: 1221 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No